6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane]

C13H14F3NO — CID 81197670

IUPAC6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane]
SMILESFC(F)(F)c1ccc2c(c1)NCC1(CCCC1)O2
InChIInChI=1S/C13H14F3NO/c14-13(15,16)9-3-4-11-10(7-9)17-8-12(18-11)5-1-2-6-12/h3-4,7,17H,1-2,5-6,8H2
InChIKeyUIMBZVPSWIZIQV-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.82
Rot. Bonds

About 6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane]

6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane] (PubChem CID 81197670) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane].

Molecular Properties

Compound Name6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane]
PubChem CID81197670
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane]
SMILESFC(F)(F)c1ccc2c(c1)NCC1(CCCC1)O2
InChIInChI=1S/C13H14F3NO/c14-13(15,16)9-3-4-11-10(7-9)17-8-12(18-11)5-1-2-6-12/h3-4,7,17H,1-2,5-6,8H2
InChIKeyUIMBZVPSWIZIQV-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane]?
The IUPAC name of 6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane] (CID 81197670) is 6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane].
What is the SMILES notation for 6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane]?
The canonical SMILES for 6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane] is FC(F)(F)c1ccc2c(c1)NCC1(CCCC1)O2.
What is the InChIKey of 6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane]?
The InChIKey is UIMBZVPSWIZIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c14-13(15,16)9-3-4-11-10(7-9)17-8-12(18-11)5-1-2-6-12/h3-4,7,17H,1-2,5-6,8H2.
What are the key properties of 6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane]?
6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane] has a molecular weight of 257.25 g/mol, XLogP of 3.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane] is sourced from PubChem (CID 81197670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).